[(1R,2S,10R,12S,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
| Internal ID | bcbd70d1-9cb0-4b5d-8e33-7592e6a70fad |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | [(1R,2S,10R,12S,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4CC5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)CC(=O)C)C(=O)C(=C(C2=O)OC)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)OC[C@H]1C2=C(C[C@@H]3N1[C@H]([C@@H]4CC5=C([C@H]3N4C)C(=O)C(=C(C5=O)C)OC)CC(=O)C)C(=O)C(=C(C2=O)OC)C |
| InChI | InChI=1S/C33H38N2O9/c1-9-14(2)33(41)44-13-23-24-18(27(37)16(4)31(42-7)29(24)39)12-22-26-25-19(28(38)17(5)32(43-8)30(25)40)11-20(34(26)6)21(35(22)23)10-15(3)36/h9,20-23,26H,10-13H2,1-8H3/b14-9-/t20-,21-,22-,23-,26-/m0/s1 |
| InChI Key | QEEORNSQNFHORE-RWLCNBJPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38N2O9 |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.25773079 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,10R,12S,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d0f90de0-8590-11ee-8389-47e89c4b916d.jpg "2D Structure of [(1R,2S,10R,12S,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9421 | 94.21% |
| Caco-2 | - | 0.6363 | 63.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6920 | 69.20% |
| OATP2B1 inhibitior | - | 0.7047 | 70.47% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.9095 | 90.95% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9219 | 92.19% |
| P-glycoprotein inhibitior | + | 0.8192 | 81.92% |
| P-glycoprotein substrate | + | 0.6773 | 67.73% |
| CYP3A4 substrate | + | 0.6279 | 62.79% |
| CYP2C9 substrate | - | 0.5915 | 59.15% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.8003 | 80.03% |
| CYP2C9 inhibition | - | 0.9195 | 91.95% |
| CYP2C19 inhibition | - | 0.8961 | 89.61% |
| CYP2D6 inhibition | - | 0.8513 | 85.13% |
| CYP1A2 inhibition | - | 0.8179 | 81.79% |
| CYP2C8 inhibition | - | 0.7735 | 77.35% |
| CYP inhibitory promiscuity | - | 0.7785 | 77.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4862 | 48.62% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.7556 | 75.56% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4270 | 42.70% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7138 | 71.38% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7143 | 71.43% |
| Acute Oral Toxicity (c) | III | 0.6796 | 67.96% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.6881 | 68.81% |
| Thyroid receptor binding | + | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.8340 | 83.40% |
| Aromatase binding | + | 0.6371 | 63.71% |
| PPAR gamma | + | 0.6232 | 62.32% |
| Honey bee toxicity | - | 0.8247 | 82.47% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9083 | 90.83% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.22% | 95.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.16% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.75% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.96% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.90% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11319422 |
| LOTUS | LTS0178916 |
| wikiData | Q105219148 |